Section 2 - Similarity Searches

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Section 1 describes how aimilarity searches can be conducted on the data. Datasets are imported using FileImport module associated with Polymetrics
Other imported libraries are
scikit-learn - for predictive data analysis
plotly - graphing library

import pandas as pd
import numpy as np
import json
import Polymetrics as poly
import FileImport

import traceback
#from sklearn.metrics.pairwise import distance_metrics
#from sklearn.neighbors import NearestNeighbors
import plotly.express as px
import plotly.io as pio
import plotly.graph_objects as go
import seaborn as sns
import matplotlib.pyplot as plt
import polymetrics_config
import plotly.express as px
import plotly.graph_objects as go

from IPython.display import display

3.1 Importing Polymetrics Dataset

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The data used in the example is taken from patent US 2013/0046061 (Hermel-Davidock et al.). The patent data has a good mix of examples to demonstrate the handling of different polymer object types. The data is compiled into an excel file - 'Example_Dataset.xlsx'.

What is a polymer object?

Polymer object is any polymer product. It can be a

1. commercial or developmental resin in the form of pellets.
2. Blends of resins.
3. Article produced by combining different polymer types.

Polymetrics Dataset is a table organized in such a way that rows are individual polymer objects and columns are their attributes.

The XLSXImport function prepares the imported polymer objects for further processing.

df_in = FileImport.XLSXImport("Article/Example_Dataset.xlsx", sheet_name = 'Data')

1.4 Building Features (explanatory variables) DataFrame

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The additional features developed from the experimental data can be combined with the other explantory variables to make a features array

result = df_in[(df_in['Project'] == 'kNN')]
FYI = result.dropna(axis = 1)
display(FYI.tail(5))

	Identifier	Name	UID	Project	Type	Density	Tm	I2
75	DOWLEX_GM_8091	DOWLEX™ GM 8091	687A	kNN	Resin_Commercial	0.918	111.0	1.0
76	DOWLEX_NG_5045P	DOWLEX™ NG 5045P	6DYZ	kNN	Resin_Commercial	0.917	118.0	0.8
77	ELITE_AT_6111	ELITE™ AT 6111	6EXO	kNN	Resin_Commercial	0.912	109.0	3.7
78	Marlex_5428	Marlex® 5428	6K0I	kNN	Resin_Commercial	0.930	111.0	2.2
79	Marlex_5430	Marlex® 5430	6LYJ	kNN	Resin_Commercial	0.925	111.0	2.2

poly.similarity_matrix(FYI, label = 'UID', Q = 0.3, plot = True)